prothioconazole_CONF1_water

Title:	prothioconazole_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434509
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H15Cl2N3OS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
prothioconazole_CONF1_water
Cl	-1.166518	-2.706922	0.259992
Cl	2.655724	-1.572867	-1.563612
S	-2.007545	2.876694	0.080235
O	-0.245915	0.878889	1.755003
N	-1.668200	0.433938	-0.989277
N	-2.371066	-0.443408	-1.737735
N	-3.630146	1.309860	-1.446650
C	-1.203397	-1.251782	1.287686
C	-1.572284	-1.477372	2.711402
C	-2.550946	-0.834015	1.771669
C	-0.135732	-0.225586	0.897738
C	-0.300286	0.187468	-0.578772
C	1.265469	-0.829215	1.122866
C	2.390386	0.034652	0.625626
C	3.068091	-0.203645	-0.569968
C	2.802666	1.141906	1.369507
C	-2.455157	1.518147	-0.805813
C	-3.538555	0.117298	-1.986763
C	4.094311	0.616187	-1.017746
C	3.824538	1.972633	0.940243
C	4.470270	1.712384	-0.259897
H	-1.089905	-0.859688	3.457620
H	-1.762775	-2.494457	3.026292
H	-3.402683	-1.417189	1.447897
H	-2.750048	0.225224	1.878735
H	0.096260	-0.578402	-1.241836
H	0.265450	1.099315	-0.776145
H	1.319496	-1.819702	0.675407
H	1.374862	-0.973512	2.200154
H	-0.777664	1.587288	1.335501
H	-2.028394	-1.368469	-1.959048
H	2.314372	1.345597	2.312345
H	-4.296552	-0.380781	-2.569152
H	4.596718	0.397611	-1.950085
H	4.118511	2.820545	1.544030
H	5.269970	2.352602	-0.606898

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C8	1.781838
Cl2	C15	1.741305
S3	C17	1.682584
O4	C11	1.402465
O4	H30	0.980086
N5	C12	1.449293
N5	C17	1.352209
N5	N6	1.350535
N6	H31	1.011010
N6	C18	1.318877
N7	C17	1.354494
N7	C18	1.312370
C8	C9	1.487930
C8	C10	1.491528
C8	C11	1.531354
C9	H22	1.082157
C9	C10	1.501594
C9	H23	1.081621
C10	H24	1.081839
C10	H25	1.083094
C11	C13	1.542211
C11	C12	1.542003
C12	H26	1.087869
C12	H27	1.091090
C13	H28	1.088211
C13	H29	1.092400
C13	C14	1.502981
C14	C15	1.394817
C14	C16	1.396190
C15	C19	1.387717
C16	C20	1.385134
C16	H32	1.081140
C18	H33	1.077877
C19	H34	1.081408
C19	C21	1.384676
C20	H35	1.081635
C20	C21	1.387456
C21	H36	1.081577

Solvation input


CPCM Dielectric	-0.04419997Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2100.67238495	Eh
Nuclear Repulsion	2221.28698705	Eh
Electronic Energy	-4321.95937200	Eh
One Electron Energy	-7302.64378811	Eh
Two Electron Energy	2980.68441611	Eh
Potential Energy	-4195.95037358	Eh
Kinetic Energy	2095.27798863	Eh
Virial Ratio	2.00257455
Dispersion correction	-0.023773401	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.98175	-0.43957	0.54218
y	5.53903	-8.69046	-3.15143
z	9.95055	-11.42516	-1.47461
μ [Debye]			8.95058

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2100.67238495	Eh
Final Single Point Energy	-2100.69615835
CPCM Dielectric	-0.04419997	Eh
Nuclear Repulsion	2221.28698705	Eh
Dispersion correction	-0.023773401	Eh

Report data

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